N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C25H20N8O3S — CID 59233195

About N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 59233195) has the molecular formula C25H20N8O3S and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
• PubChem CID: 59233195
• Molecular Formula: C25H20N8O3S
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.14
• IUPAC Name: N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
• SMILES: [C-]#[N+]c1cc(-c2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)ccc1OCCO
• InChI: InChI=1S/C25H20N8O3S/c1-26-18-12-16(4-6-19(18)36-11-10-34)17-5-7-22-29-30-25(32(22)13-17)37-23-9-8-21-27-20(14-33(21)31-23)28-24(35)15-2-3-15/h4-9,12-15,34H,2-3,10-11H2,(H,28,35)
• InChIKey: SUKBJZFKIWFVDG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 123.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 59233195) is N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is [C-]#[N+]c1cc(-c2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)ccc1OCCO.

What is the InChIKey of N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The InChIKey is SUKBJZFKIWFVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O3S/c1-26-18-12-16(4-6-19(18)36-11-10-34)17-5-7-22-29-30-25(32(22)13-17)37-23-9-8-21-27-20(14-33(21)31-23)28-24(35)15-2-3-15/h4-9,12-15,34H,2-3,10-11H2,(H,28,35).

What are the key properties of N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 512.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-[4-(2-hydroxyethoxy)-3-isocyanophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59233195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).